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Compound Detail

CHEMBL3426644

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NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426644
Phase Preclinical
Structure Type MOL
InChI Key DWGNOHCJHUKFMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
4.55
ALogP
5
HBA
4
HBD
134.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21FN4O4
MW 484.49
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.04

Activity Summary

EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2000.0 nM 5.7 Inhibition of ROCK-catalysed MLC Thr18/Ser19 phosphorylation in rat A7r5 cells a... 25898023

Literature References

PubMed DOI Target Context # Activities
25898023 10.1021/acs.jmedchem.5b00308 Rho-associated protein kinase 2 1
25898023 10.1021/acs.jmedchem.5b00308 Unchecked 1
25898023 10.1021/acs.jmedchem.5b00308 Plasma 1

Data from ChEMBL 36 via Core Engine